(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid

C27H44Cl3NO3 — CID 138394081

IUPAC(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.CCCCCCCC/C=C\CCCCCCCCN
InChIInChI=1S/C18H37N.C9H7Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h9-10H,2-8,11-19H2,1H3;2-4H,1H3,(H,13,14)/b10-9-;
InChIKeyWNVBVOGKCHSSKD-KVVVOXFISA-N
MW537.01 g/mol
LogP9.48
Rot. Bonds18

About (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid

(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid (PubChem CID 138394081) has the molecular formula C27H44Cl3NO3 and a molecular weight of 537.01 g/mol. Its IUPAC name is (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid.

Molecular Properties

Compound Name(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid
PubChem CID138394081
Molecular FormulaC27H44Cl3NO3
Molecular Weight537.01 g/mol
Exact Mass535.24
IUPAC Name(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid
SMILESCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.CCCCCCCC/C=C\CCCCCCCCN
InChIInChI=1S/C18H37N.C9H7Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h9-10H,2-8,11-19H2,1H3;2-4H,1H3,(H,13,14)/b10-9-;
InChIKeyWNVBVOGKCHSSKD-KVVVOXFISA-N
XLogP9.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
CID 151299792
(Z)-triacont-9-en-1-amine
CID 139626552
(Z)-hexacos-9-en-1-amine
CID 139899136
(Z)-tetradec-7-en-1-amine
CID 10680019
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100
octadec-9-en-1-amine
CID 8219
hexatriacont-9-en-1-amine
CID 154086335

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid?
The IUPAC name of (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid (CID 138394081) is (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid.
What is the SMILES notation for (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid?
The canonical SMILES for (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid is CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.CCCCCCCC/C=C\CCCCCCCCN.
What is the InChIKey of (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid?
The InChIKey is WNVBVOGKCHSSKD-KVVVOXFISA-N. The full InChI is InChI=1S/C18H37N.C9H7Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h9-10H,2-8,11-19H2,1H3;2-4H,1H3,(H,13,14)/b10-9-;.
What are the key properties of (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid?
(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid has a molecular weight of 537.01 g/mol, XLogP of 9.48, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid is sourced from PubChem (CID 138394081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).